(3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide

About (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide

(3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide (PubChem CID 142177478) has the molecular formula C22H30N6O2S and a molecular weight of 442.59 g/mol. Its IUPAC name is (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide.

Molecular Properties

Compound Name	(3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
PubChem CID	142177478
Molecular Formula	C22H30N6O2S
Molecular Weight	442.59 g/mol
Exact Mass	442.22
IUPAC Name	(3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide
SMILES	C=C(CC)C[C@@H]1CN(Cc2cnc[nH]2)c2ccc(C#N)cc2CN1S(=O)(=O)N(C)CC
InChI	InChI=1S/C22H30N6O2S/c1-5-17(3)9-21-15-27(14-20-12-24-16-25-20)22-8-7-18(11-23)10-19(22)13-28(21)31(29,30)26(4)6-2/h7-8,10,12,16,21H,3,5-6,9,13-15H2,1-2,4H3,(H,24,25)/t21-/m1/s1
InChIKey	GDTMWILVDQBITA-OAQYLSRUSA-N
XLogP	3.02
TPSA	96.33 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.59
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide?

The IUPAC name of (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide (CID 142177478) is (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide.

What is the SMILES notation for (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide?

The canonical SMILES for (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide is C=C(CC)C[C@@H]1CN(Cc2cnc[nH]2)c2ccc(C#N)cc2CN1S(=O)(=O)N(C)CC.

What is the InChIKey of (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide?

The InChIKey is GDTMWILVDQBITA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H30N6O2S/c1-5-17(3)9-21-15-27(14-20-12-24-16-25-20)22-8-7-18(11-23)10-19(22)13-28(21)31(29,30)26(4)6-2/h7-8,10,12,16,21H,3,5-6,9,13-15H2,1-2,4H3,(H,24,25)/t21-/m1/s1.

What are the key properties of (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide?

(3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide has a molecular weight of 442.59 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-cyano-N-ethyl-1-(1H-imidazol-5-ylmethyl)-N-methyl-3-(2-methylidenebutyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-sulfonamide is sourced from PubChem (CID 142177478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).